Ab initio Design of Noncentrosymmetric Metals: Crystal Engineering in Oxide Heterostructures
[Technical Report, Final Report]
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The program used electronic structure based methods to design noncentrosymmetric metals NCSM in transitional metal oxides. The report describes the progress made towards understanding why any NCS metals should exist, how to find them, and the physical properties of these materials with potential applications. Main outcomes of the program include a establishing a weak electron-lattice coupling principle as a platform for explaining the stability of NCSM phases, b formulating a taxonomy and scheme to aid in the design of new NCSM, c designingpredicting new metallic transition metal oxides without inversion symmetry, and d efforts by experimental colleagues inrealizing the NCSM predictions. Our main results include the identification of new layered ruthenates, molybdates, cuprates, and osmates that fulfill the formulated operational principle. The electronic, magnetic, and optical properties of these materials are reported. Where available the experimental studies of these systems through collaborative efforts are outlined.
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